8-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-2-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

C27H25N7O6 — CID 58042137

IUPAC8-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-2-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(N4CCC5(CC4)NC(=O)NC5=O)nc3)NC(=O)NC1=O)C2
InChIInChI=1S/C27H25N7O6/c1-40-18-4-3-17-14-34(21(35)19(17)12-18)15-27(23(37)30-25(39)32-27)7-6-16-2-5-20(28-13-16)33-10-8-26(9-11-33)22(36)29-24(38)31-26/h2-5,12-13H,8-11,14-15H2,1H3,(H2,29,31,36,38)(H2,30,32,37,39)/t27-/m1/s1
InChIKeyPANZEYSWCBBJCM-HHHXNRCGSA-N
MW543.54 g/mol
LogP-0.15
Rot. Bonds4

About 8-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-2-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-2-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 58042137) has the molecular formula C27H25N7O6 and a molecular weight of 543.54 g/mol. Its IUPAC name is 8-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-2-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-2-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID58042137
Molecular FormulaC27H25N7O6
Molecular Weight543.54 g/mol
Exact Mass543.19
IUPAC Name8-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-2-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(N4CCC5(CC4)NC(=O)NC5=O)nc3)NC(=O)NC1=O)C2
InChIInChI=1S/C27H25N7O6/c1-40-18-4-3-17-14-34(21(35)19(17)12-18)15-27(23(37)30-25(39)32-27)7-6-16-2-5-20(28-13-16)33-10-8-26(9-11-33)22(36)29-24(38)31-26/h2-5,12-13H,8-11,14-15H2,1H3,(H2,29,31,36,38)(H2,30,32,37,39)/t27-/m1/s1
InChIKeyPANZEYSWCBBJCM-HHHXNRCGSA-N
XLogP-0.15
TPSA162.07 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.54
LogP ≤ 5-0.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-2-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-2-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 58042137) is 8-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-2-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-2-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-2-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(N4CCC5(CC4)NC(=O)NC5=O)nc3)NC(=O)NC1=O)C2.
What is the InChIKey of 8-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-2-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is PANZEYSWCBBJCM-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H25N7O6/c1-40-18-4-3-17-14-34(21(35)19(17)12-18)15-27(23(37)30-25(39)32-27)7-6-16-2-5-20(28-13-16)33-10-8-26(9-11-33)22(36)29-24(38)31-26/h2-5,12-13H,8-11,14-15H2,1H3,(H2,29,31,36,38)(H2,30,32,37,39)/t27-/m1/s1.
What are the key properties of 8-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-2-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-2-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 543.54 g/mol, XLogP of -0.15, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-2-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 58042137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).